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CHEMBLOCK-ZINC04770251

 MMsINC code: MMs00578071
Type: Neutral
Formula: C14H16N4O4
SMILES:   O(CC)c1cc(ccc1OCC=C)-c1nn(nn1)CC(O)=O
InChI:   InChI=1/C14H16N4O4/c1-3-7-22-11-6-5-10(8-12(11)21-4-2)14-15-17-18(16-14)9-13(19)20/h3,5-6,8H,1,4,7,9H2,2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=64.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -2.83517  SlogP: 1.6546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309178  Sterimol/B1: 2.49001  Sterimol/B2: 2.91872  Sterimol/B3: 3.25068
  Sterimol/B4: 9.33514  Sterimol/L: 17.6318 
 
 Surface and Volume Properties
  Accessible surface: 579.773  Positive charged surface: 352.147  Negative charged surface: 227.626  Volume: 280.625
  Hydrophobic surface: 323.949  Hydrophilic surface: 255.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00578072
CHEMBLOCK-ZINC04770251